1jwr

File:1jwr.jpg

spinqualitylabelsall models 1jwr, resolution 1.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Crystal structure of human lysozyme at 100 K

OverviewOverview

The hydration structure of human lysozyme was studied with cryogenic X-ray, diffraction experiment and molecular dynamics simulations. The crystal, structure analysis at a resolution of 1.4 A provided 405 crystal water, molecules around the enzyme. In the simulations at 300 K, the crystal, structure was immersed in explicit water molecules. We examined, correlations between crystal water sites and two physical quantities, calculated from the 1-ns simulation trajectories: the solvent density, reflecting the time-averaged distribution of water molecules, and the, solvent dipole measuring the orientational ordering of water molecules, around the enzyme. The local high solvent density sites were consistent, with the crystal water sites, and better correlation was observed around, surface residues with smaller conformational fluctuations during the, simulations. Solvent dipoles around those sites exhibited coherent and, persistent ordering, indicating that the hydration water molecules at the, crystal water sites were highly oriented through the interactions with, hydrophilic residues. Those water molecules restrained the orientational, motions of adjoining water molecules and induced a solvent dipole field, which was persistent during the simulations around the enzyme. The, coherent ordering was particularly prominent in and around the active site, cleft of the enzyme. Because the ordering was significant up to the third, to fourth solvent layer region from the enzyme surface, the coherently, ordered solvent dipoles likely contributed to the molecular recognition of, the enzyme in a long-distance range. The present work may provide a new, approach combining computational and the experimental studies to, understand protein hydration.

DiseaseDisease

Known diseases associated with this structure: Amyloidosis, renal OMIM:[153450], Microphthalmia, syndromic 1 OMIM:[309800]

About this StructureAbout this Structure

1JWR is a Single protein structure of sequence from Homo sapiens. Active as Lysozyme, with EC number 3.2.1.17 Full crystallographic information is available from OCA.

ReferenceReference

Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: on the correlation between crystal water sites, solvent density, and solvent dipole., Higo J, Nakasako M, J Comput Chem. 2002 Nov 15;23(14):1323-36. PMID:12214315

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